N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

C21H34N4O3 — CID 111728049

IUPACN'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C21H34N4O3/c1-4-22-21(25-10-8-18(16-25)24-11-13-28-14-12-24)23-9-7-17-5-6-19(26-2)20(15-17)27-3/h5-6,15,18H,4,7-14,16H2,1-3H3,(H,22,23)
InChIKeyKFOQCIPCIZQUBP-UHFFFAOYSA-N
MW390.53 g/mol
LogP1.62
Rot. Bonds7

About N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (PubChem CID 111728049) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
PubChem CID111728049
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC NameN'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C21H34N4O3/c1-4-22-21(25-10-8-18(16-25)24-11-13-28-14-12-24)23-9-7-17-5-6-19(26-2)20(15-17)27-3/h5-6,15,18H,4,7-14,16H2,1-3H3,(H,22,23)
InChIKeyKFOQCIPCIZQUBP-UHFFFAOYSA-N
XLogP1.62
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726438
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727277
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727276
N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726547
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443748
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728368
N-ethyl-N'-[(3-methoxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726485
N-ethyl-N'-[(3-methoxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726484
2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111726067
4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963182
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728046
ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994047

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (CID 111728049) is N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is CCN/C(=N\CCc1ccc(OC)c(OC)c1)N1CCC(N2CCOCC2)C1.
What is the InChIKey of N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The InChIKey is KFOQCIPCIZQUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-4-22-21(25-10-8-18(16-25)24-11-13-28-14-12-24)23-9-7-17-5-6-19(26-2)20(15-17)27-3/h5-6,15,18H,4,7-14,16H2,1-3H3,(H,22,23).
What are the key properties of N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide has a molecular weight of 390.53 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111728049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).